2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide

C25H20ClF4N5O2 — CID 51000531

IUPAC2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1cc(C2CCCN(c3ncnc4[nH]ccc34)C2)ccc1OC(F)(F)F)c1c(F)cccc1Cl
InChIInChI=1S/C25H20ClF4N5O2/c26-17-4-1-5-18(27)21(17)24(36)34-19-11-14(6-7-20(19)37-25(28,29)30)15-3-2-10-35(12-15)23-16-8-9-31-22(16)32-13-33-23/h1,4-9,11,13,15H,2-3,10,12H2,(H,34,36)(H,31,32,33)
InChIKeyYAYPFDQHOPNKON-UHFFFAOYSA-N
MW533.91 g/mol
LogP6.29
Rot. Bonds5

About 2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide

2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide (PubChem CID 51000531) has the molecular formula C25H20ClF4N5O2 and a molecular weight of 533.91 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide
PubChem CID51000531
Molecular FormulaC25H20ClF4N5O2
Molecular Weight533.91 g/mol
Exact Mass533.12
IUPAC Name2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1cc(C2CCCN(c3ncnc4[nH]ccc34)C2)ccc1OC(F)(F)F)c1c(F)cccc1Cl
InChIInChI=1S/C25H20ClF4N5O2/c26-17-4-1-5-18(27)21(17)24(36)34-19-11-14(6-7-20(19)37-25(28,29)30)15-3-2-10-35(12-15)23-16-8-9-31-22(16)32-13-33-23/h1,4-9,11,13,15H,2-3,10,12H2,(H,34,36)(H,31,32,33)
InChIKeyYAYPFDQHOPNKON-UHFFFAOYSA-N
XLogP6.29
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.91
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide (CID 51000531) is 2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1cc(C2CCCN(c3ncnc4[nH]ccc34)C2)ccc1OC(F)(F)F)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is YAYPFDQHOPNKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N5O2/c26-17-4-1-5-18(27)21(17)24(36)34-19-11-14(6-7-20(19)37-25(28,29)30)15-3-2-10-35(12-15)23-16-8-9-31-22(16)32-13-33-23/h1,4-9,11,13,15H,2-3,10,12H2,(H,34,36)(H,31,32,33).
What are the key properties of 2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide?
2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 533.91 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 51000531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).